6-[3-[benzyl-[4-[4-[benzyl(methyl)amino]butoxy]butyl]amino]propanoyloxy]hexyl butanoate

C36H56N2O5 — CID 20725912

IUPAC6-[3-[benzyl-[4-[4-[benzyl(methyl)amino]butoxy]butyl]amino]propanoyloxy]hexyl butanoate
SMILESCCCC(=O)OCCCCCCOC(=O)CCN(CCCCOCCCCN(C)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H56N2O5/c1-3-18-35(39)42-29-14-4-5-15-30-43-36(40)23-26-38(32-34-21-10-7-11-22-34)25-13-17-28-41-27-16-12-24-37(2)31-33-19-8-6-9-20-33/h6-11,19-22H,3-5,12-18,23-32H2,1-2H3
InChIKeyVJIBEEVFESWCEM-UHFFFAOYSA-N
MW596.85 g/mol
LogP7.03
Rot. Bonds26

About 6-[3-[benzyl-[4-[4-[benzyl(methyl)amino]butoxy]butyl]amino]propanoyloxy]hexyl butanoate

6-[3-[benzyl-[4-[4-[benzyl(methyl)amino]butoxy]butyl]amino]propanoyloxy]hexyl butanoate (PubChem CID 20725912) has the molecular formula C36H56N2O5 and a molecular weight of 596.85 g/mol. Its IUPAC name is 6-[3-[benzyl-[4-[4-[benzyl(methyl)amino]butoxy]butyl]amino]propanoyloxy]hexyl butanoate.

Molecular Properties

Compound Name6-[3-[benzyl-[4-[4-[benzyl(methyl)amino]butoxy]butyl]amino]propanoyloxy]hexyl butanoate
PubChem CID20725912
Molecular FormulaC36H56N2O5
Molecular Weight596.85 g/mol
Exact Mass596.42
IUPAC Name6-[3-[benzyl-[4-[4-[benzyl(methyl)amino]butoxy]butyl]amino]propanoyloxy]hexyl butanoate
SMILESCCCC(=O)OCCCCCCOC(=O)CCN(CCCCOCCCCN(C)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H56N2O5/c1-3-18-35(39)42-29-14-4-5-15-30-43-36(40)23-26-38(32-34-21-10-7-11-22-34)25-13-17-28-41-27-16-12-24-37(2)31-33-19-8-6-9-20-33/h6-11,19-22H,3-5,12-18,23-32H2,1-2H3
InChIKeyVJIBEEVFESWCEM-UHFFFAOYSA-N
XLogP7.03
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.85
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[benzyl-[4-[3-(didecylamino)propanoyloxy]butyl]amino]butyl 3-(didecylamino)propanoate
CID 177012810
dodecyl 2-[benzyl(methyl)amino]acetate
CID 101127570
6-[benzyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate
CID 168891946
N-benzyl-10-ethoxy-N-(8-ethoxyoctyl)decan-1-amine
CID 155672895
tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 73389645
tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389555
4-phenylbutyl butanoate
CID 59678642
bis[3-[benzyl(methyl)amino]propyl] carbonate
CID 18944362
N-benzyl-N-methyl-N',N'-dipropylbutane-1,4-diamine
CID 141125975
tridecyl 3-[3-[2-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-butylamino]ethyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389648
4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate
CID 172526789
bis[3-[benzyl(methyl)amino]propyl] carbonate;hydrate;dihydrochloride
CID 18944361

Frequently Asked Questions

What is the IUPAC name of 6-[3-[benzyl-[4-[4-[benzyl(methyl)amino]butoxy]butyl]amino]propanoyloxy]hexyl butanoate?
The IUPAC name of 6-[3-[benzyl-[4-[4-[benzyl(methyl)amino]butoxy]butyl]amino]propanoyloxy]hexyl butanoate (CID 20725912) is 6-[3-[benzyl-[4-[4-[benzyl(methyl)amino]butoxy]butyl]amino]propanoyloxy]hexyl butanoate.
What is the SMILES notation for 6-[3-[benzyl-[4-[4-[benzyl(methyl)amino]butoxy]butyl]amino]propanoyloxy]hexyl butanoate?
The canonical SMILES for 6-[3-[benzyl-[4-[4-[benzyl(methyl)amino]butoxy]butyl]amino]propanoyloxy]hexyl butanoate is CCCC(=O)OCCCCCCOC(=O)CCN(CCCCOCCCCN(C)Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 6-[3-[benzyl-[4-[4-[benzyl(methyl)amino]butoxy]butyl]amino]propanoyloxy]hexyl butanoate?
The InChIKey is VJIBEEVFESWCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N2O5/c1-3-18-35(39)42-29-14-4-5-15-30-43-36(40)23-26-38(32-34-21-10-7-11-22-34)25-13-17-28-41-27-16-12-24-37(2)31-33-19-8-6-9-20-33/h6-11,19-22H,3-5,12-18,23-32H2,1-2H3.
What are the key properties of 6-[3-[benzyl-[4-[4-[benzyl(methyl)amino]butoxy]butyl]amino]propanoyloxy]hexyl butanoate?
6-[3-[benzyl-[4-[4-[benzyl(methyl)amino]butoxy]butyl]amino]propanoyloxy]hexyl butanoate has a molecular weight of 596.85 g/mol, XLogP of 7.03, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[benzyl-[4-[4-[benzyl(methyl)amino]butoxy]butyl]amino]propanoyloxy]hexyl butanoate is sourced from PubChem (CID 20725912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).